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Physical Chemistry Chemical Physics : PCCP|April 28, 2007
Gas phase kinetic and quantum chemical studies of the reactions of silylene with the methylsilanes. Absolute rate constants, temperature dependences, RRKM modelling and potential energy surfacesRosa Becerra, Ian W Carpenter, Mark S Gordon, et al.The Journal of Physical Chemistry. A|November 15, 2017
Identification and Characterization of Molecular Bonding Structures by ab initio Quasi-Atomic Orbital AnalysesAaron C West, Juan J Duchimaza-Heredia, Mark S Gordon, et al.The Journal of Chemical Physics|February 16, 2015
Model space diabatization for quantum photochemistryShaohong L Li, Donald G Truhlar, Michael W Schmidt, et al.The Journal of Physical Chemistry. A|January 26, 2007
Pentazole-based energetic ionic liquids: a computational studyIan S O Pimienta, Sherrie Elzey, Jerry A Boatz, et al.Journal of Chemical Theory and Computation|December 2, 2015
Nature of Glycine and Its α-Carbon Radical in Aqueous Solution: A Theoretical InvestigationGeoffrey P F Wood, Mark S Gordon, Leo Radom, et al.The Journal of Physical Chemistry Letters|January 2, 2016
The Melting Temperature of Liquid Water with the Effective Fragment PotentialKurt R Brorsen, Soohaeng Yoo Willow, Sotiris S Xantheas, et al.The Journal of Chemical Physics|July 21, 2004
Ab initio vibrational state calculations with a quartic force field: applications to H2CO, C2H4, CH3OH, CH3CCH, and C6H6Kiyoshi Yagi, Kimihiko Hirao, Tetsuya Taketsugu, et al.The Journal of Physical Chemistry. A|July 9, 2010
Gas phase computational studies on the competition between nitrile and water ligands in uranyl complexesGeorge Schoendorff, Wibe A de Jong, Mark S Gordon, et al.The Journal of Physical Chemistry. A|October 31, 2008
Breaking bonds of open-shell species with the restricted open-shell size extensive left eigenstate completely renormalized coupled-cluster methodYingbin Ge, Mark S Gordon, Piotr Piecuch, et al.The Journal of Chemical Physics|April 5, 2011
Fully analytic energy gradient in the fragment molecular orbital methodTakeshi Nagata, Kurt Brorsen, Dmitri G Fedorov, et al.Pageof 25